We are interested in developing application-oriented theory, computational tools, algorithms, and optimization methods for complex and multi-scale systems. The methodologies and tools that we develop are applied to the design and discovery of advanced materials and processes for sustainable fuels and chemicals, carbon capture, oil & gas processing, and shale gas utilization, among others.

Multi-scale Systems Engineering for Energy and the Environment

Often the discovery and design of novel pathways depend on addressing systems which are complex and vary across different time- and length-scales. Trade-offs between various competing objectives (eg., selectivity vs. product purity vs. process cost) can be properly elucidated through multi-scale systems engineering. We develop methods to simultaneously address multiple and often contradicting factors at materials, process and supply chain levels.

Modeling and Optimization of Complex Systems

Complex systems can be chemical, biochemical or biological. Examples of complex systems vary from enzyme complexes to biological cells to process plants to supply networks. Compared to conventional process systems engineering, where systems are often considered to be well-described using suitable models and mathematical programs, complex systems are difficult to optimize due to their complexity, uncertainty, and the inability to generate accurate data using physical and/or computational experiments in reasonable time. Many fundamental challenges need to be resolved for accurate model prediction, control and optimization. We are currently working on developing theoretical, computational and algorithmic frameworks for complex systems optimization.

CO2 Capture, Utilization, and Storage (CCUS)

CCUS is an enabling technology toward clean energy from fossil fuels. While material selection is crucial for CO2 capture, the industrial scale deployment of CCUS requires material-, process- and supply chain network-level developments. Our work in CCUS extends across all three levels. Our aim is to design and discover materials and processes to reduce CO2 emissions in the most cost-effective manner.